NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398121 |
1tch   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tch
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 76
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.535
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0594
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ARG 0.000 0.000 . 0 "[ ]"
1 2 ASP 0.053 0.053 1 0 "[ ]"
1 3 CYS 0.127 0.053 1 0 "[ ]"
1 4 CYS 0.153 0.104 1 0 "[ ]"
1 5 THR 0.000 0.000 . 0 "[ ]"
1 6 HYP 0.000 0.000 . 0 "[ ]"
1 7 HYP 0.000 0.000 . 0 "[ ]"
1 8 LYS 0.104 0.104 1 0 "[ ]"
1 9 LYS 0.066 0.040 1 0 "[ ]"
1 10 CYS 0.086 0.046 1 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 ASP 0.062 0.062 1 0 "[ ]"
1 13 ALA 0.062 0.062 1 0 "[ ]"
1 14 GLN 0.000 0.000 . 0 "[ ]"
1 15 CYS 0.000 0.000 . 0 "[ ]"
1 16 LYS 0.032 0.032 1 0 "[ ]"
1 17 HYP 0.000 0.000 . 0 "[ ]"
1 18 GLN 0.123 0.123 1 0 "[ ]"
1 19 ARG 0.123 0.123 1 0 "[ ]"
1 20 CYS 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.078 0.046 1 0 "[ ]"
1 22 ALA 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ARG HA 1 2 ASP H 2.100 . 2.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
2 1 1 ARG QB 1 2 ASP H 2.900 . 4.000 2.650 2.650 2.650 . 0 0 "[ ]" 1
3 1 2 ASP HA 1 3 CYS H 2.100 . 2.500 2.553 2.553 2.553 0.053 1 0 "[ ]" 1
4 1 2 ASP QB 1 3 CYS H 2.400 . 3.000 2.465 2.465 2.465 . 0 0 "[ ]" 1
5 1 3 CYS H 1 4 CYS H 2.400 . 3.000 2.358 2.358 2.358 . 0 0 "[ ]" 1
6 1 3 CYS HA 1 4 CYS H 2.900 . 4.000 3.422 3.422 3.422 . 0 0 "[ ]" 1
7 1 3 CYS HB2 1 4 CYS H 2.900 . 4.000 3.033 3.033 3.033 . 0 0 "[ ]" 1
8 1 3 CYS HB3 1 4 CYS H 2.900 . 4.000 4.049 4.049 4.049 0.049 1 0 "[ ]" 1
9 1 3 CYS HA 1 9 LYS H 2.900 . 4.000 2.327 2.327 2.327 . 0 0 "[ ]" 1
10 1 3 CYS HA 1 9 LYS HA 2.900 . 4.000 4.025 4.025 4.025 0.025 1 0 "[ ]" 1
11 1 3 CYS HA 1 9 LYS QB 2.900 . 4.000 2.090 2.090 2.090 . 0 0 "[ ]" 1
12 1 3 CYS HA 1 9 LYS QG 2.900 . 4.000 3.558 3.558 3.558 . 0 0 "[ ]" 1
13 1 3 CYS HB2 1 15 CYS HA 2.900 . 4.000 3.933 3.933 3.933 . 0 0 "[ ]" 1
14 1 3 CYS HB3 1 15 CYS HA 2.900 . 4.000 3.310 3.310 3.310 . 0 0 "[ ]" 1
15 1 3 CYS HB3 1 15 CYS QB 2.400 . 3.000 2.499 2.499 2.499 . 0 0 "[ ]" 1
16 1 3 CYS HB2 1 18 GLN QG 2.900 . 4.000 2.845 2.845 2.845 . 0 0 "[ ]" 1
17 1 3 CYS HB3 1 18 GLN QG 2.900 . 4.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
18 1 4 CYS H 1 5 THR H 2.400 . 3.000 1.950 1.950 1.950 . 0 0 "[ ]" 1
19 1 4 CYS HA 1 5 THR H 2.900 . 4.000 3.357 3.357 3.357 . 0 0 "[ ]" 1
20 1 4 CYS HB2 1 5 THR H 2.900 . 4.000 3.414 3.414 3.414 . 0 0 "[ ]" 1
21 1 4 CYS HA 1 8 LYS HA 2.900 . 4.000 3.431 3.431 3.431 . 0 0 "[ ]" 1
22 1 4 CYS HA 1 8 LYS HB2 2.900 . 4.000 4.104 4.104 4.104 0.104 1 0 "[ ]" 1
23 1 4 CYS HA 1 8 LYS HB3 2.900 . 4.000 2.408 2.408 2.408 . 0 0 "[ ]" 1
24 1 4 CYS HA 1 8 LYS QG 2.900 . 4.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
25 1 4 CYS HA 1 8 LYS QD 2.900 . 4.000 2.612 2.612 2.612 . 0 0 "[ ]" 1
26 1 4 CYS HA 1 8 LYS QE 2.900 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
27 1 4 CYS HB3 1 20 CYS HB2 2.900 . 4.000 2.361 2.361 2.361 . 0 0 "[ ]" 1
28 1 4 CYS HB3 1 20 CYS HB3 2.900 . 4.000 2.745 2.745 2.745 . 0 0 "[ ]" 1
29 1 5 THR MG 1 6 HYP HG 2.900 . 4.000 3.512 3.512 3.512 . 0 0 "[ ]" 1
30 1 6 HYP HA 1 8 LYS HA 2.900 . 4.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
31 1 6 HYP HA 1 8 LYS QG 2.900 . 4.000 2.570 2.570 2.570 . 0 0 "[ ]" 1
32 1 7 HYP HA 1 8 LYS H 2.100 . 2.500 2.221 2.221 2.221 . 0 0 "[ ]" 1
33 1 8 LYS HA 1 9 LYS H 2.100 . 2.500 2.428 2.428 2.428 . 0 0 "[ ]" 1
34 1 9 LYS H 1 10 CYS H 2.900 . 4.000 4.040 4.040 4.040 0.040 1 0 "[ ]" 1
35 1 9 LYS HA 1 10 CYS H 2.900 . 4.000 2.137 2.137 2.137 . 0 0 "[ ]" 1
36 1 10 CYS H 1 11 LYS H 2.900 . 4.000 2.291 2.291 2.291 . 0 0 "[ ]" 1
37 1 10 CYS HA 1 11 LYS H 2.900 . 4.000 2.943 2.943 2.943 . 0 0 "[ ]" 1
38 1 10 CYS HA 1 15 CYS QB 2.100 . 2.500 2.268 2.268 2.268 . 0 0 "[ ]" 1
39 1 10 CYS HA 1 16 LYS HA 2.900 . 4.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
40 1 10 CYS HB2 1 21 CYS HA 2.900 . 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 1
41 1 11 LYS H 1 12 ASP H 2.400 . 3.000 2.115 2.115 2.115 . 0 0 "[ ]" 1
42 1 11 LYS HA 1 12 ASP H 2.900 . 4.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
43 1 11 LYS QB 1 12 ASP H 2.900 . 4.000 2.618 2.618 2.618 . 0 0 "[ ]" 1
44 1 11 LYS HA 1 16 LYS QE 2.900 . 4.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
45 1 12 ASP HA 1 13 ALA H 2.100 . 2.500 2.562 2.562 2.562 0.062 1 0 "[ ]" 1
46 1 12 ASP QB 1 13 ALA H 2.900 . 4.000 2.052 2.052 2.052 . 0 0 "[ ]" 1
47 1 12 ASP QB 1 14 GLN H 2.900 . 4.000 3.178 3.178 3.178 . 0 0 "[ ]" 1
48 1 12 ASP QB 1 15 CYS QB 2.900 . 4.000 2.504 2.504 2.504 . 0 0 "[ ]" 1
49 1 13 ALA H 1 14 GLN H 2.900 . 4.000 2.665 2.665 2.665 . 0 0 "[ ]" 1
50 1 13 ALA HA 1 14 GLN H 2.900 . 4.000 3.552 3.552 3.552 . 0 0 "[ ]" 1
51 1 13 ALA MB 1 14 GLN H 2.900 . 4.000 2.152 2.152 2.152 . 0 0 "[ ]" 1
52 1 13 ALA MB 1 14 GLN HA 2.900 . 4.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
53 1 13 ALA HA 1 16 LYS QB 2.900 . 4.000 2.711 2.711 2.711 . 0 0 "[ ]" 1
54 1 13 ALA HA 1 16 LYS QD 2.900 . 4.000 3.531 3.531 3.531 . 0 0 "[ ]" 1
55 1 13 ALA HA 1 16 LYS QE 2.900 . 4.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
56 1 14 GLN H 1 15 CYS H 2.400 . 3.000 2.897 2.897 2.897 . 0 0 "[ ]" 1
57 1 14 GLN QB 1 15 CYS H 2.900 . 4.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
58 1 14 GLN HA 1 17 HYP HG 2.900 . 4.000 3.473 3.473 3.473 . 0 0 "[ ]" 1
59 1 15 CYS QB 1 16 LYS H 2.900 . 4.000 3.149 3.149 3.149 . 0 0 "[ ]" 1
60 1 15 CYS HA 1 18 GLN QG 2.900 . 4.000 3.587 3.587 3.587 . 0 0 "[ ]" 1
61 1 16 LYS HA 1 21 CYS HB2 2.400 . 3.000 3.032 3.032 3.032 0.032 1 0 "[ ]" 1
62 1 16 LYS HA 1 21 CYS HB3 2.900 . 4.000 2.818 2.818 2.818 . 0 0 "[ ]" 1
63 1 17 HYP HA 1 18 GLN H 2.900 . 4.000 2.593 2.593 2.593 . 0 0 "[ ]" 1
64 1 17 HYP HA 1 22 ALA MB 2.900 . 4.000 3.307 3.307 3.307 . 0 0 "[ ]" 1
65 1 18 GLN H 1 19 ARG H 2.900 . 4.000 4.123 4.123 4.123 0.123 1 0 "[ ]" 1
66 1 18 GLN HA 1 19 ARG H 2.100 . 2.500 2.123 2.123 2.123 . 0 0 "[ ]" 1
67 1 18 GLN QB 1 19 ARG H 2.900 . 4.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
68 1 18 GLN QG 1 19 ARG H 2.900 . 4.000 3.574 3.574 3.574 . 0 0 "[ ]" 1
69 1 18 GLN QG 1 20 CYS H 2.900 . 4.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
70 1 19 ARG H 1 20 CYS H 2.400 . 3.000 2.896 2.896 2.896 . 0 0 "[ ]" 1
71 1 19 ARG HA 1 20 CYS H 2.900 . 4.000 3.452 3.452 3.452 . 0 0 "[ ]" 1
72 1 19 ARG QB 1 20 CYS H 2.900 . 4.000 3.271 3.271 3.271 . 0 0 "[ ]" 1
73 1 19 ARG HA 1 21 CYS H 2.900 . 4.000 3.391 3.391 3.391 . 0 0 "[ ]" 1
74 1 20 CYS H 1 21 CYS H 2.400 . 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
75 1 20 CYS HA 1 21 CYS H 2.900 . 4.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
76 1 21 CYS HA 1 22 ALA H 2.900 . 4.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 CYS 0.000 0.000 . 0 "[ ]"
1 10 CYS 0.000 0.000 . 0 "[ ]"
1 15 CYS 0.000 0.000 . 0 "[ ]"
1 20 CYS 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS SG 1 15 CYS SG 2.020 . 2.120 2.021 2.021 2.021 . 0 0 "[ ]" 2
2 1 4 CYS SG 1 20 CYS SG 2.020 . 2.120 2.017 2.017 2.017 . 0 0 "[ ]" 2
3 1 10 CYS SG 1 21 CYS SG 2.020 . 2.120 2.018 2.018 2.018 . 0 0 "[ ]" 2
stop_
save_
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